{ "description" "Calculates the surface energy of several high symmetry surfaces and produces a broken bond model fit. In latex form, the fit equations are given by: E_{FCC} (\\vec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\\right)) + p_2 (8 \\left( |x| + |y| + |z|\\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c E_{BCC} (\\vec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \\right)) + p_2 (8 \\left( |x| + |y| + |z|\\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\\right)) +c. In Python form, these two fits take the form: def BrokenBondFCC(params, index): import numpy x, y, z = index x = x / numpy.sqrt(x**2.+y**2.+z**2.) y = y / numpy.sqrt(x**2.+y**2.+z**2.) z = z / numpy.sqrt(x**2.+y**2.+z**2.) return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3] def BrokenBondBCC(params, x, y, z):\n import numpy x, y, z = index x = x / numpy.sqrt(x**2.+y**2.+z**2.) y = y / numpy.sqrt(x**2.+y**2.+z**2.) z = z / numpy.sqrt(x**2.+y**2.+z**2.) return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]" "domain" "openkim.org" "extended-id" "SurfaceTest__TD_955413365818_000" "title" "SurfaceTest" "kim-api-version" "1.5" "pipeline-api-version" "1.0" "properties" ["tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt" "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal"] "executables" ["runner" "test_template/runner"] "creator" "Matt Bierbaum" "contributor-id" "8f8225b4-8b9c-439d-879d-45ee35db5757" "maintainer-id" "8f8225b4-8b9c-439d-879d-45ee35db5757" "publication-year" "2014" }